10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one

C25H26ClNO3 — CID 143752811

IUPAC10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one
SMILESCc1c(C2=C(O)C3(CCC4(CCCO4)CC3)NC2=O)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO3/c1-16-19(17-6-8-18(26)9-7-17)4-2-5-20(16)21-22(28)25(27-23(21)29)13-11-24(12-14-25)10-3-15-30-24/h2,4-9,28H,3,10-15H2,1H3,(H,27,29)
InChIKeyCEEGOCXIKFBDJE-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.58
Rot. Bonds2

About 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one

10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one (PubChem CID 143752811) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one.

Molecular Properties

Compound Name10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one
PubChem CID143752811
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one
SMILESCc1c(C2=C(O)C3(CCC4(CCCO4)CC3)NC2=O)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO3/c1-16-19(17-6-8-18(26)9-7-17)4-2-5-20(16)21-22(28)25(27-23(21)29)13-11-24(12-14-25)10-3-15-30-24/h2,4-9,28H,3,10-15H2,1H3,(H,27,29)
InChIKeyCEEGOCXIKFBDJE-UHFFFAOYSA-N
XLogP5.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one?
The IUPAC name of 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one (CID 143752811) is 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one.
What is the SMILES notation for 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one?
The canonical SMILES for 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one is Cc1c(C2=C(O)C3(CCC4(CCCO4)CC3)NC2=O)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one?
The InChIKey is CEEGOCXIKFBDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-16-19(17-6-8-18(26)9-7-17)4-2-5-20(16)21-22(28)25(27-23(21)29)13-11-24(12-14-25)10-3-15-30-24/h2,4-9,28H,3,10-15H2,1H3,(H,27,29).
What are the key properties of 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one?
10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one has a molecular weight of 423.94 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one is sourced from PubChem (CID 143752811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).